4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine

C19H23N3O4 — CID 133339342

IUPAC4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine
SMILESCc1cc(NCc2cccc(COC3CCOCC3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-14-9-19(21-12-18(14)22(23)24)20-11-15-3-2-4-16(10-15)13-26-17-5-7-25-8-6-17/h2-4,9-10,12,17H,5-8,11,13H2,1H3,(H,20,21)
InChIKeyAFAVRELZQDOEMJ-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.61
Rot. Bonds7

About 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine

4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine (PubChem CID 133339342) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine
PubChem CID133339342
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine
SMILESCc1cc(NCc2cccc(COC3CCOCC3)c2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H23N3O4/c1-14-9-19(21-12-18(14)22(23)24)20-11-15-3-2-4-16(10-15)13-26-17-5-7-25-8-6-17/h2-4,9-10,12,17H,5-8,11,13H2,1H3,(H,20,21)
InChIKeyAFAVRELZQDOEMJ-UHFFFAOYSA-N
XLogP3.61
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-nitro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 79176132
N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-4-methyl-5-nitropyridin-2-amine
CID 133343558
4-methyl-N-[[2-[(2-methylpropan-2-yl)oxy]-4-pyridinyl]methyl]-5-nitropyridin-2-amine
CID 133422618
N-[(4-ethoxy-3-methylphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339278
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
4-methyl-5-nitro-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 79173840
4-methyl-5-nitro-N-(pyridin-2-ylmethyl)pyridin-2-amine
CID 79173432
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitropyridin-2-amine
CID 79176589
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
CID 133339951
4-methyl-5-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-2-amine
CID 103952381

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine (CID 133339342) is 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine is Cc1cc(NCc2cccc(COC3CCOCC3)c2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine?
The InChIKey is AFAVRELZQDOEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-14-9-19(21-12-18(14)22(23)24)20-11-15-3-2-4-16(10-15)13-26-17-5-7-25-8-6-17/h2-4,9-10,12,17H,5-8,11,13H2,1H3,(H,20,21).
What are the key properties of 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine?
4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine has a molecular weight of 357.41 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 133339342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).